return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: B3LYP/LANL2DZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -8 7 allene propyne -15
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 48 51 1,2-Butadiene 1,3-Butadiene -4
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -19 -3 1,2-Butadiene 1-Butyne -16
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 10 17 1,2-Butadiene 2-Butyne -7
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 69 49 Cyclobutene 1,3-Butadiene 20
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 111 82 1-Methylcyclopropene 1,2-Butadiene 28
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -62 -42 Methylenecyclopropane 1-Methylcyclopropene -20
C3H6O sketch of Oxetane sketch of Propanal 105 110 Oxetane Propanal -5
C4H8 sketch of cyclobutane sketch of 1-Butene 32 33 cyclobutane 1-Butene -0
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -48 -29 2-Propenoic acid β–Propiolactone -19
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -8 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -4
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -37 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -12
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -66 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -2
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 49 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -3
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -20 -29 Butanal Furan, tetrahydro- 9
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 10 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 5
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 48 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 19
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -1